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222 lines
6.7 KiB
Fortran
222 lines
6.7 KiB
Fortran
BEGIN_PROVIDER [integer, list_couple_orb_r1, (2,n_couple_orb_r1)]
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implicit none
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integer :: ii,i,mm,m,itmp
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itmp = 0
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do ii = 1, n_occ_val_orb_for_hf(1)
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i = list_valence_orb_for_hf(ii,1)
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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itmp += 1
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list_couple_orb_r1(1,itmp) = i
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list_couple_orb_r1(2,itmp) = m
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, list_couple_orb_r2, (2,n_couple_orb_r2)]
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implicit none
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integer :: ii,i,mm,m,itmp
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itmp = 0
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do ii = 1, n_occ_val_orb_for_hf(2)
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i = list_valence_orb_for_hf(ii,2)
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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itmp += 1
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list_couple_orb_r2(1,itmp) = i
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list_couple_orb_r2(2,itmp) = m
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_couple_orb_r1]
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implicit none
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BEGIN_DOC
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! number of couples of alpha occupied times any basis orbital
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END_DOC
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n_couple_orb_r1 = n_occ_val_orb_for_hf(1) * n_basis_orb
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_couple_orb_r2]
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implicit none
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BEGIN_DOC
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! number of couples of beta occupied times any basis orbital
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END_DOC
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n_couple_orb_r2 = n_occ_val_orb_for_hf(2) * n_basis_orb
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mos_times_cholesky_r1, (cholesky_mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! V1_AR = \sum_{I}V_AI Phi_IR where "R" specifies the index of the grid point and A the number of cholesky point
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!
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! here Phi_IR is phi_i(R)xphi_b(R) for r1 and V_AI = (ib|A) chollesky vector
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END_DOC
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double precision, allocatable :: mos_ib_r1(:,:),mo_chol_r1(:,:)
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double precision, allocatable :: test(:,:)
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double precision :: mo_i_r1,mo_b_r1
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integer :: ii,i,mm,m,itmp,ipoint,ll
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allocate(mos_ib_r1(n_couple_orb_r1,n_points_final_grid))
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allocate(mo_chol_r1(cholesky_mo_num,n_couple_orb_r1))
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do ipoint = 1, n_points_final_grid
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itmp = 0
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do ii = 1, n_occ_val_orb_for_hf(1)
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i = list_valence_orb_for_hf(ii,1)
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mo_i_r1 = mos_in_r_array_omp(i,ipoint)
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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mo_b_r1 = mos_in_r_array_omp(m,ipoint)
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itmp += 1
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mos_ib_r1(itmp,ipoint) = mo_i_r1 * mo_b_r1
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enddo
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enddo
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enddo
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itmp = 0
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do ii = 1, n_occ_val_orb_for_hf(1)
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i = list_valence_orb_for_hf(ii,1)
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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itmp += 1
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do ll = 1, cholesky_mo_num
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mo_chol_r1(ll,itmp) = cholesky_mo_transp(ll,m,i)
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enddo
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enddo
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enddo
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call get_AB_prod(mo_chol_r1,cholesky_mo_num,n_couple_orb_r1,mos_ib_r1,n_points_final_grid,mos_times_cholesky_r1)
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allocate(test(cholesky_mo_num,n_points_final_grid))
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test = 0.d0
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do ipoint = 1, n_points_final_grid
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do itmp = 1, n_couple_orb_r1
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i = list_couple_orb_r1(1,itmp)
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m = list_couple_orb_r1(2,itmp)
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mo_i_r1 = mos_in_r_array_omp(i,ipoint)
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mo_b_r1 = mos_in_r_array_omp(m,ipoint)
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do mm = 1, cholesky_mo_num
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test(mm,ipoint) += mo_i_r1 * mo_b_r1 * mo_chol_r1(mm,itmp)
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enddo
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enddo
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enddo
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double precision :: accu
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accu = 0.d0
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do ipoint = 1, n_points_final_grid
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do mm = 1, cholesky_mo_num
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accu += dabs(mos_times_cholesky_r1(mm,ipoint) - test(mm,ipoint) )
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if(dabs(mos_times_cholesky_r1(mm,ipoint) - test(mm,ipoint)).gt.1.d-10)then
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print*,'problem ! ',dabs(mos_times_cholesky_r1(mm,ipoint) - test(mm,ipoint)) &
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, mos_times_cholesky_r1(mm,ipoint) , test(mm,ipoint)
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endif
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enddo
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enddo
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print*,'accu = ',accu
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mos_times_cholesky_r2, (cholesky_mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! V1_AR = \sum_{I}V_AI Phi_IR where "R" specifies the index of the grid point and A the number of cholesky point
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!
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! here Phi_IR is phi_i(R)xphi_b(R) for r2 and V_AI = (ib|A) chollesky vector
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END_DOC
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double precision, allocatable :: mos_ib_r2(:,:),mo_chol_r2(:,:)
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double precision, allocatable :: test(:,:)
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double precision :: mo_i_r2,mo_b_r2
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integer :: ii,i,mm,m,itmp,ipoint,ll
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allocate(mos_ib_r2(n_couple_orb_r2,n_points_final_grid))
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allocate(mo_chol_r2(cholesky_mo_num,n_couple_orb_r2))
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do ipoint = 1, n_points_final_grid
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itmp = 0
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do ii = 1, n_occ_val_orb_for_hf(2)
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i = list_valence_orb_for_hf(ii,2)
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mo_i_r2 = mos_in_r_array_omp(i,ipoint)
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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mo_b_r2 = mos_in_r_array_omp(m,ipoint)
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itmp += 1
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mos_ib_r2(itmp,ipoint) = mo_i_r2 * mo_b_r2
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enddo
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enddo
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enddo
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itmp = 0
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do ii = 1, n_occ_val_orb_for_hf(2)
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i = list_valence_orb_for_hf(ii,2)
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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itmp += 1
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do ll = 1, cholesky_mo_num
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mo_chol_r2(ll,itmp) = cholesky_mo_transp(ll,m,i)
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enddo
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enddo
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enddo
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call get_AB_prod(mo_chol_r2,cholesky_mo_num,n_couple_orb_r2,mos_ib_r2,n_points_final_grid,mos_times_cholesky_r2)
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allocate(test(cholesky_mo_num,n_points_final_grid))
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test = 0.d0
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do ipoint = 1, n_points_final_grid
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do itmp = 1, n_couple_orb_r2
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i = list_couple_orb_r2(1,itmp)
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m = list_couple_orb_r2(2,itmp)
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mo_i_r2 = mos_in_r_array_omp(i,ipoint)
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mo_b_r2 = mos_in_r_array_omp(m,ipoint)
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do mm = 1, cholesky_mo_num
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test(mm,ipoint) += mo_i_r2 * mo_b_r2 * mo_chol_r2(mm,itmp)
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enddo
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enddo
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enddo
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double precision :: accu
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accu = 0.d0
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do ipoint = 1, n_points_final_grid
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do mm = 1, cholesky_mo_num
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accu += dabs(mos_times_cholesky_r2(mm,ipoint) - test(mm,ipoint) )
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if(dabs(mos_times_cholesky_r2(mm,ipoint) - test(mm,ipoint)).gt.1.d-10)then
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print*,'problem ! ',dabs(mos_times_cholesky_r2(mm,ipoint) - test(mm,ipoint)) &
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, mos_times_cholesky_r2(mm,ipoint) , test(mm,ipoint)
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endif
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enddo
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enddo
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print*,'accu = ',accu
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, f_hf_cholesky, (n_points_final_grid)]
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implicit none
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integer :: ipoint
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!!f(R) = \sum_{I} \sum_{J} Phi_I(R) Phi_J(R) V_IJ
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!! = \sum_{I}\sum_{J}\sum_A Phi_I(R) Phi_J(R) V_AI V_AJ
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!! = \sum_A \sum_{I}Phi_I(R)V_AI \sum_{J}V_AJ Phi_J(R)
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!! = \sum_A V_AR G_AR
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!! V_AR = \sum_{I}Phi_IR V_AI = \sum_{I}Phi^t_RI V_AI
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double precision :: u_dot_v
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do ipoint = 1, n_points_final_grid
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f_hf_cholesky(ipoint) = 2.D0 * u_dot_v(mos_times_cholesky_r2(1,ipoint),mos_times_cholesky_r1(1,ipoint),cholesky_mo_num)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, on_top_hf_grid, (n_points_final_grid)]
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implicit none
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integer :: ipoint,i,ii
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double precision :: dm_a, dm_b
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do ipoint = 1, n_points_final_grid
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dm_a = 0.d0
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do ii = 1, n_occ_val_orb_for_hf(1)
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i = list_valence_orb_for_hf(ii,1)
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dm_a += mos_in_r_array_omp(i,ipoint)*mos_in_r_array_omp(i,ipoint)
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enddo
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dm_b = 0.d0
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do ii = 1, n_occ_val_orb_for_hf(2)
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i = list_valence_orb_for_hf(ii,2)
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dm_b += mos_in_r_array_omp(i,ipoint)*mos_in_r_array_omp(i,ipoint)
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enddo
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on_top_hf_grid(ipoint) = 2.D0 * dm_a*dm_b
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enddo
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END_PROVIDER
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